PubChemLite - 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl nonafluorobutane-1-sulfonate (C12H2F24O3S)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C12H2F24O3S/c13-2(14,1-39-40(37,38)12(35,36)9(27,28)8(25,26)11(32,33)34)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)10(29,30)31/h1H2

InChIKey

QVGVUEVPLRVFEE-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	682.94142	192.4
[M+Na]+	704.92336	194.7
[M-H]-	680.92686	202.4
[M+NH4]+	699.96796	204.8
[M+K]+	720.89730	208.2
[M+H-H2O]+	664.93140	179.2
[M+HCOO]-	726.93234	211.4
[M+CH3COO]-	740.94799	256.6
[M+Na-2H]-	702.90881	192.8
[M]+	681.93359	193.4
[M]-	681.93469	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.94142

192.4

[M+Na]+

704.92336

194.7

[M-H]-

680.92686

202.4

[M+NH4]+

699.96796

204.8

[M+K]+

720.89730

208.2

[M+H-H2O]+

664.93140

179.2

[M+HCOO]-

726.93234

211.4

[M+CH3COO]-

740.94799

256.6

[M+Na-2H]-

702.90881

192.8

[M]+

681.93359

193.4

[M]-

681.93469

193.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl nonafluorobutane-1-sulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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